REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ltl_1_B DATA FIRST_RESID 4 DATA SEQUENCE VDKSKTLTKF EEFFSLQDYK DRVFEAIEKY PNVRSIEVDY LDLEMFDPDL DATA SEQUENCE ADLLIEKPDD VIRAAQQAIR NIDRLRKNVD LNIRFSGISN VIPLRELRSK DATA SEQUENCE FIGKFVAVDG IVRKTDEIRP RIVKAVFECR GCMRHHAVTQ STNMITEPSL DATA SEQUENCE CSECGGRSFR LLQDESEFLD TQTLKLQEPL ENLSGGEQPR QITVVLEDDL DATA SEQUENCE VDTLTPGDIV RVTGTLRTVR DERTKRFKNF IYGNYTEFL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.100 176.094 0.011 0.000 1.182 4 V CA 0.000 62.304 62.300 0.007 0.000 1.235 4 V CB 0.000 31.826 31.823 0.005 0.000 1.184 5 D N 2.010 122.416 120.400 0.011 0.000 2.324 5 D HA 0.016 4.656 4.640 -0.000 0.000 0.235 5 D C 1.822 178.134 176.300 0.020 0.000 1.095 5 D CA 0.420 54.429 54.000 0.014 0.000 0.871 5 D CB 0.094 40.900 40.800 0.010 0.000 0.906 5 D HN 0.717 nan 8.370 nan 0.000 0.522 6 K N -0.038 120.376 120.400 0.023 0.000 2.519 6 K HA -0.061 4.259 4.320 -0.000 0.000 0.196 6 K C 1.753 178.381 176.600 0.047 0.000 1.041 6 K CA 0.563 56.871 56.287 0.035 0.000 0.954 6 K CB -0.028 32.489 32.500 0.029 0.000 0.774 6 K HN -0.137 nan 8.250 nan 0.000 0.480 7 S N 1.857 117.580 115.700 0.038 0.000 2.399 7 S HA -0.185 4.285 4.470 -0.000 0.000 0.231 7 S C 2.017 176.649 174.600 0.052 0.000 1.022 7 S CA 1.397 59.622 58.200 0.042 0.000 0.983 7 S CB -0.162 63.056 63.200 0.031 0.000 0.803 7 S HN 0.546 nan 8.310 nan 0.000 0.480 8 K N -0.079 120.347 120.400 0.043 0.000 2.148 8 K HA -0.079 4.241 4.320 -0.000 0.000 0.204 8 K C 1.789 178.423 176.600 0.055 0.000 1.050 8 K CA 1.698 58.009 56.287 0.040 0.000 0.942 8 K CB -0.441 32.073 32.500 0.023 0.000 0.724 8 K HN 0.412 nan 8.250 nan 0.000 0.446 9 T N 2.036 116.636 114.554 0.078 0.000 2.821 9 T HA -0.132 4.217 4.350 -0.000 0.000 0.267 9 T C 1.659 176.504 174.700 0.240 0.000 1.046 9 T CA 1.002 63.180 62.100 0.131 0.000 1.139 9 T CB -0.175 68.788 68.868 0.159 0.000 0.871 9 T HN 0.164 nan 8.240 nan 0.000 0.454 10 L N 1.675 123.013 121.223 0.191 0.000 2.042 10 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 10 L C 2.372 179.369 176.870 0.211 0.000 1.076 10 L CA 1.936 56.900 54.840 0.208 0.000 0.749 10 L CB -1.469 40.660 42.059 0.115 0.000 0.893 10 L HN 0.191 nan 8.230 nan 0.000 0.432 11 T N -0.111 114.522 114.554 0.133 0.000 2.652 11 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 11 T C 1.831 176.590 174.700 0.099 0.000 1.039 11 T CA 1.825 63.986 62.100 0.101 0.000 1.153 11 T CB -0.252 68.652 68.868 0.060 0.000 0.863 11 T HN 0.388 nan 8.240 nan 0.000 0.428 12 K N 0.440 120.870 120.400 0.051 0.000 2.074 12 K HA -0.098 4.222 4.320 -0.000 0.000 0.209 12 K C 2.044 178.615 176.600 -0.050 0.000 1.048 12 K CA 1.490 57.747 56.287 -0.049 0.000 0.926 12 K CB -0.469 31.931 32.500 -0.167 0.000 0.713 12 K HN 0.335 nan 8.250 nan 0.000 0.444 13 F N 1.379 121.399 119.950 0.116 0.000 2.259 13 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 13 F C 2.500 178.509 175.800 0.347 0.000 1.088 13 F CA 0.971 59.101 58.000 0.217 0.000 1.358 13 F CB -0.073 39.086 39.000 0.265 0.000 1.040 13 F HN 0.093 nan 8.300 nan 0.000 0.505 14 E N 0.484 120.919 120.200 0.392 0.000 2.038 14 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 14 E C 2.057 178.785 176.600 0.213 0.000 1.000 14 E CA 1.761 58.328 56.400 0.279 0.000 0.803 14 E CB -0.051 29.748 29.700 0.166 0.000 0.750 14 E HN 0.415 nan 8.360 nan 0.000 0.448 15 E N -0.380 119.902 120.200 0.137 0.000 2.031 15 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 15 E C 1.934 178.545 176.600 0.019 0.000 0.994 15 E CA 1.086 57.520 56.400 0.056 0.000 0.800 15 E CB -0.292 29.421 29.700 0.021 0.000 0.752 15 E HN 0.265 nan 8.360 nan 0.000 0.447 16 F N 0.739 120.629 119.950 -0.101 0.000 2.115 16 F HA -0.211 4.316 4.527 -0.000 0.000 0.300 16 F C 1.303 176.969 175.800 -0.224 0.000 1.092 16 F CA 1.381 59.241 58.000 -0.233 0.000 1.245 16 F CB -0.166 38.581 39.000 -0.421 0.000 0.995 16 F HN -0.089 nan 8.300 nan 0.000 0.481 17 F N -0.145 119.798 119.950 -0.012 0.000 2.757 17 F HA 0.110 4.637 4.527 -0.000 0.000 0.292 17 F C 1.515 177.238 175.800 -0.130 0.000 1.204 17 F CA 0.085 58.033 58.000 -0.087 0.000 1.417 17 F CB -0.239 38.786 39.000 0.041 0.000 1.001 17 F HN -0.094 nan 8.300 nan 0.000 0.508 18 S N -0.762 114.913 115.700 -0.042 0.000 2.628 18 S HA 0.271 4.741 4.470 -0.000 0.000 0.246 18 S C 0.545 175.075 174.600 -0.117 0.000 1.062 18 S CA -0.344 57.826 58.200 -0.050 0.000 1.028 18 S CB 0.337 63.521 63.200 -0.026 0.000 0.985 18 S HN 0.057 nan 8.310 nan 0.000 0.551 19 L N 2.949 124.037 121.223 -0.225 0.000 2.540 19 L HA 0.071 4.411 4.340 -0.000 0.000 0.276 19 L C 1.644 178.414 176.870 -0.167 0.000 1.212 19 L CA 0.003 54.682 54.840 -0.269 0.000 0.893 19 L CB 0.140 41.931 42.059 -0.448 0.000 1.138 19 L HN 0.285 nan 8.230 nan 0.000 0.491 20 Q N 1.636 121.357 119.800 -0.133 0.000 2.084 20 Q HA -0.341 3.999 4.340 -0.000 0.000 0.215 20 Q C 1.520 177.467 176.000 -0.089 0.000 1.020 20 Q CA 2.455 58.210 55.803 -0.080 0.000 0.887 20 Q CB -0.179 28.518 28.738 -0.068 0.000 0.975 20 Q HN 0.809 nan 8.270 nan 0.000 0.413 21 D N -0.619 119.700 120.400 -0.134 0.000 2.126 21 D HA -0.200 4.440 4.640 -0.000 0.000 0.190 21 D C 1.596 177.740 176.300 -0.259 0.000 1.001 21 D CA 1.587 55.470 54.000 -0.194 0.000 0.841 21 D CB -0.233 40.425 40.800 -0.238 0.000 0.949 21 D HN 0.360 nan 8.370 nan 0.000 0.446 22 Y N 0.285 120.498 120.300 -0.146 0.000 2.243 22 Y HA 0.024 4.574 4.550 0.000 0.000 0.293 22 Y C 2.437 178.295 175.900 -0.069 0.000 1.124 22 Y CA 1.006 59.041 58.100 -0.109 0.000 1.159 22 Y CB -0.131 38.167 38.460 -0.271 0.000 1.008 22 Y HN -0.106 nan 8.280 nan 0.000 0.527 23 K N 0.575 120.986 120.400 0.018 0.000 2.228 23 K HA -0.253 4.067 4.320 -0.000 0.000 0.205 23 K C 0.878 177.376 176.600 -0.170 0.000 1.045 23 K CA 2.032 58.238 56.287 -0.134 0.000 0.931 23 K CB -0.147 32.301 32.500 -0.088 0.000 0.727 23 K HN 0.399 nan 8.250 nan 0.000 0.458 24 D N 0.330 120.723 120.400 -0.011 0.000 2.146 24 D HA -0.126 4.514 4.640 -0.000 0.000 0.209 24 D C 1.965 178.310 176.300 0.075 0.000 0.973 24 D CA 1.158 55.204 54.000 0.076 0.000 0.860 24 D CB -0.305 40.531 40.800 0.060 0.000 1.015 24 D HN 0.419 nan 8.370 nan 0.000 0.465 25 R N 1.328 121.860 120.500 0.054 0.000 2.170 25 R HA -0.095 4.245 4.340 -0.000 0.000 0.242 25 R C 2.172 178.525 176.300 0.090 0.000 1.145 25 R CA 0.968 57.117 56.100 0.082 0.000 0.984 25 R CB -0.915 29.439 30.300 0.091 0.000 0.869 25 R HN 0.059 nan 8.270 nan 0.000 0.455 26 V N 1.279 121.216 119.914 0.038 0.000 2.223 26 V HA -0.216 3.904 4.120 -0.000 0.000 0.244 26 V C 2.301 178.400 176.094 0.008 0.000 1.045 26 V CA 1.983 64.253 62.300 -0.051 0.000 1.000 26 V CB -0.723 30.942 31.823 -0.263 0.000 0.635 26 V HN 0.229 nan 8.190 nan 0.000 0.445 27 F N 1.214 121.185 119.950 0.035 0.000 2.065 27 F HA -0.280 4.247 4.527 -0.000 0.000 0.298 27 F C 2.601 178.416 175.800 0.025 0.000 1.112 27 F CA 1.652 59.663 58.000 0.017 0.000 1.212 27 F CB -0.413 38.597 39.000 0.017 0.000 0.975 27 F HN 0.339 nan 8.300 nan 0.000 0.476 28 E N 0.851 121.191 120.200 0.234 0.000 2.401 28 E HA -0.117 4.233 4.350 -0.000 0.000 0.199 28 E C 1.589 178.262 176.600 0.122 0.000 1.023 28 E CA 1.026 57.514 56.400 0.146 0.000 0.859 28 E CB -0.422 29.346 29.700 0.113 0.000 0.780 28 E HN 0.347 nan 8.360 nan 0.000 0.523 29 A N 1.123 124.018 122.820 0.124 0.000 1.887 29 A HA 0.156 4.476 4.320 -0.000 0.000 0.212 29 A C 2.173 179.832 177.584 0.125 0.000 1.198 29 A CA 0.691 52.796 52.037 0.112 0.000 0.628 29 A CB -0.419 18.637 19.000 0.094 0.000 0.847 29 A HN 0.261 nan 8.150 nan 0.000 0.449 30 I N 0.158 120.792 120.570 0.108 0.000 2.850 30 I HA -0.205 3.965 4.170 -0.000 0.000 0.266 30 I C 2.297 178.480 176.117 0.110 0.000 1.257 30 I CA 1.174 62.519 61.300 0.075 0.000 1.465 30 I CB -0.180 37.863 38.000 0.071 0.000 1.091 30 I HN 0.544 nan 8.210 nan 0.000 0.467 31 E N 1.598 121.871 120.200 0.122 0.000 2.028 31 E HA -0.209 4.141 4.350 -0.000 0.000 0.190 31 E C 1.699 178.367 176.600 0.114 0.000 0.984 31 E CA 1.074 57.534 56.400 0.101 0.000 0.800 31 E CB 0.156 29.908 29.700 0.087 0.000 0.758 31 E HN 0.279 nan 8.360 nan 0.000 0.448 32 K N -0.142 120.331 120.400 0.122 0.000 2.551 32 K HA -0.025 4.295 4.320 -0.000 0.000 0.192 32 K C -0.266 176.420 176.600 0.143 0.000 1.027 32 K CA -0.224 56.129 56.287 0.110 0.000 1.059 32 K CB -0.157 32.394 32.500 0.085 0.000 0.831 32 K HN 0.120 nan 8.250 nan 0.000 0.508 33 Y N 2.020 122.339 120.300 0.032 0.000 2.702 33 Y HA -0.045 4.505 4.550 -0.000 0.000 0.336 33 Y C -1.694 174.220 175.900 0.023 0.000 1.235 33 Y CA -1.636 56.480 58.100 0.028 0.000 1.492 33 Y CB 0.660 39.136 38.460 0.027 0.000 1.308 33 Y HN 0.090 nan 8.280 nan 0.000 0.589 34 P HA 0.173 nan 4.420 nan 0.000 0.240 34 P C -0.887 176.198 177.300 -0.359 0.000 1.854 34 P CA 0.026 62.556 63.100 -0.949 0.000 1.081 34 P CB 0.136 31.193 31.700 -1.072 0.000 1.646 35 N N 0.741 119.365 118.700 -0.127 0.000 2.327 35 N HA 0.072 4.812 4.740 -0.000 0.000 0.231 35 N C 1.171 176.684 175.510 0.005 0.000 1.130 35 N CA 0.169 53.189 53.050 -0.050 0.000 0.845 35 N CB 0.941 39.418 38.487 -0.017 0.000 1.073 35 N HN 0.221 nan 8.380 nan 0.000 0.496 36 V N -3.332 116.600 119.914 0.031 0.000 3.570 36 V HA 0.281 4.401 4.120 -0.000 0.000 0.193 36 V C 1.015 177.167 176.094 0.096 0.000 1.386 36 V CA -0.136 62.210 62.300 0.077 0.000 1.285 36 V CB 0.346 32.237 31.823 0.113 0.000 1.237 36 V HN 0.013 nan 8.190 nan 0.000 0.553 37 R N 0.857 121.457 120.500 0.167 0.000 4.115 37 R HA -0.168 4.172 4.340 -0.000 0.000 0.417 37 R C 0.600 176.979 176.300 0.131 0.000 0.756 37 R CA 1.663 57.877 56.100 0.190 0.000 1.709 37 R CB -2.526 27.843 30.300 0.115 0.000 2.307 37 R HN 0.705 nan 8.270 nan 0.000 0.451 38 S N -0.221 115.541 115.700 0.105 0.000 2.537 38 S HA 0.751 5.221 4.470 -0.000 0.000 0.301 38 S C -0.162 174.489 174.600 0.085 0.000 1.092 38 S CA -0.778 57.473 58.200 0.086 0.000 1.048 38 S CB 2.124 65.377 63.200 0.087 0.000 1.053 38 S HN 0.202 nan 8.310 nan 0.000 0.501 39 I N 1.894 122.505 120.570 0.068 0.000 2.410 39 I HA 0.311 4.481 4.170 -0.000 0.000 0.286 39 I C 0.073 176.241 176.117 0.085 0.000 1.009 39 I CA -0.411 60.944 61.300 0.091 0.000 1.111 39 I CB 1.729 39.777 38.000 0.080 0.000 1.262 39 I HN 0.622 nan 8.210 nan 0.000 0.443 40 E N 5.198 125.472 120.200 0.122 0.000 2.349 40 E HA 0.498 4.848 4.350 -0.000 0.000 0.265 40 E C -1.410 175.261 176.600 0.118 0.000 1.064 40 E CA -0.429 56.027 56.400 0.092 0.000 0.886 40 E CB 1.476 31.255 29.700 0.132 0.000 1.036 40 E HN 0.323 nan 8.360 nan 0.000 0.413 41 V N 4.252 124.148 119.914 -0.029 0.000 2.524 41 V HA 0.080 4.200 4.120 -0.000 0.000 0.297 41 V C -0.737 175.441 176.094 0.141 0.000 1.035 41 V CA -0.897 61.438 62.300 0.059 0.000 0.867 41 V CB 1.790 33.401 31.823 -0.353 0.000 1.004 41 V HN 0.756 nan 8.190 nan 0.000 0.426 42 D N 2.997 123.582 120.400 0.309 0.000 2.358 42 D HA 0.003 4.643 4.640 -0.000 0.000 0.258 42 D C 0.729 177.204 176.300 0.291 0.000 1.223 42 D CA 0.107 54.246 54.000 0.232 0.000 0.886 42 D CB 0.885 41.803 40.800 0.198 0.000 1.120 42 D HN 0.598 nan 8.370 nan 0.000 0.482 43 Y N 4.750 125.135 120.300 0.142 0.000 2.181 43 Y HA -0.258 4.292 4.550 -0.000 0.000 0.284 43 Y C 1.936 177.874 175.900 0.065 0.000 1.179 43 Y CA 1.517 59.698 58.100 0.136 0.000 1.179 43 Y CB -0.326 38.191 38.460 0.096 0.000 0.973 43 Y HN 0.568 nan 8.280 nan 0.000 0.519 44 L N -0.136 121.073 121.223 -0.023 0.000 2.012 44 L HA -0.291 4.049 4.340 -0.000 0.000 0.210 44 L C 2.081 178.846 176.870 -0.174 0.000 1.073 44 L CA 2.172 56.917 54.840 -0.159 0.000 0.748 44 L CB -0.571 41.448 42.059 -0.068 0.000 0.891 44 L HN 0.188 nan 8.230 nan 0.000 0.431 45 D N -0.294 120.104 120.400 -0.004 0.000 2.182 45 D HA -0.249 4.391 4.640 -0.000 0.000 0.201 45 D C 2.174 178.537 176.300 0.105 0.000 0.986 45 D CA 1.254 55.286 54.000 0.052 0.000 0.847 45 D CB -0.207 40.899 40.800 0.511 0.000 0.942 45 D HN 0.403 nan 8.370 nan 0.000 0.467 46 L N 0.525 121.773 121.223 0.041 0.000 2.072 46 L HA -0.123 4.217 4.340 -0.000 0.000 0.205 46 L C 2.354 179.074 176.870 -0.250 0.000 1.079 46 L CA 1.147 55.897 54.840 -0.150 0.000 0.752 46 L CB -0.033 41.892 42.059 -0.223 0.000 0.906 46 L HN -0.059 nan 8.230 nan 0.000 0.436 47 E N -0.323 119.625 120.200 -0.420 0.000 2.038 47 E HA -0.284 4.066 4.350 -0.000 0.000 0.195 47 E C 2.212 178.640 176.600 -0.287 0.000 1.000 47 E CA 1.830 57.964 56.400 -0.444 0.000 0.803 47 E CB -0.047 29.319 29.700 -0.556 0.000 0.750 47 E HN 0.391 nan 8.360 nan 0.000 0.448 48 M N -0.153 119.244 119.600 -0.338 0.000 2.443 48 M HA -0.172 4.307 4.480 -0.000 0.000 0.267 48 M C 0.520 176.665 176.300 -0.259 0.000 1.069 48 M CA 1.393 56.452 55.300 -0.402 0.000 1.085 48 M CB -0.448 31.686 32.600 -0.777 0.000 1.243 48 M HN 0.010 nan 8.290 nan 0.000 0.464 49 F N 2.450 122.405 119.950 0.008 0.000 2.552 49 F HA 0.008 4.535 4.527 -0.000 0.000 0.342 49 F C -0.221 175.564 175.800 -0.024 0.000 1.257 49 F CA -0.356 57.660 58.000 0.026 0.000 1.058 49 F CB -0.773 38.300 39.000 0.120 0.000 1.288 49 F HN 0.341 nan 8.300 nan 0.000 0.627 50 D N 2.403 122.853 120.400 0.084 0.000 3.667 50 D HA -0.112 4.528 4.640 -0.000 0.000 0.252 50 D C -2.152 174.100 176.300 -0.080 0.000 1.035 50 D CA -0.045 53.947 54.000 -0.013 0.000 1.062 50 D CB -0.838 39.939 40.800 -0.039 0.000 0.948 50 D HN 0.327 nan 8.370 nan 0.000 0.418 51 P HA -0.122 nan 4.420 nan 0.000 0.234 51 P C 0.839 178.093 177.300 -0.076 0.000 1.167 51 P CA 0.707 63.748 63.100 -0.099 0.000 0.763 51 P CB 0.518 32.168 31.700 -0.083 0.000 0.835 52 D N -0.315 120.044 120.400 -0.067 0.000 2.162 52 D HA -0.048 4.592 4.640 -0.000 0.000 0.205 52 D C 1.969 178.230 176.300 -0.066 0.000 0.964 52 D CA 0.562 54.530 54.000 -0.054 0.000 0.847 52 D CB -0.513 40.260 40.800 -0.045 0.000 0.988 52 D HN 0.092 nan 8.370 nan 0.000 0.480 53 L N 1.183 122.342 121.223 -0.107 0.000 2.046 53 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 53 L C 2.164 178.970 176.870 -0.107 0.000 1.077 53 L CA 1.664 56.417 54.840 -0.145 0.000 0.747 53 L CB -0.545 41.337 42.059 -0.294 0.000 0.896 53 L HN -0.062 nan 8.230 nan 0.000 0.432 54 A N -1.073 121.684 122.820 -0.104 0.000 2.076 54 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 54 A C 1.906 179.551 177.584 0.103 0.000 1.160 54 A CA 2.029 54.065 52.037 -0.003 0.000 0.653 54 A CB -0.656 18.233 19.000 -0.185 0.000 0.801 54 A HN 0.554 nan 8.150 nan 0.000 0.455 55 D N -0.947 119.465 120.400 0.022 0.000 2.201 55 D HA -0.021 4.619 4.640 -0.000 0.000 0.209 55 D C 1.785 178.086 176.300 0.002 0.000 0.961 55 D CA 0.634 54.654 54.000 0.033 0.000 0.861 55 D CB -0.322 40.485 40.800 0.012 0.000 0.997 55 D HN 0.316 nan 8.370 nan 0.000 0.486 56 L N 1.031 122.241 121.223 -0.022 0.000 2.127 56 L HA -0.115 4.225 4.340 -0.000 0.000 0.211 56 L C 2.093 178.922 176.870 -0.069 0.000 1.089 56 L CA 1.015 55.835 54.840 -0.032 0.000 0.757 56 L CB -0.543 41.501 42.059 -0.025 0.000 0.899 56 L HN -0.000 nan 8.230 nan 0.000 0.434 57 L N -0.898 120.257 121.223 -0.114 0.000 2.042 57 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 57 L C 2.271 178.988 176.870 -0.255 0.000 1.076 57 L CA 1.843 56.514 54.840 -0.282 0.000 0.749 57 L CB -0.544 41.251 42.059 -0.440 0.000 0.893 57 L HN 0.224 nan 8.230 nan 0.000 0.432 58 I N -0.219 120.285 120.570 -0.110 0.000 2.315 58 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 58 I C 2.388 178.518 176.117 0.021 0.000 1.117 58 I CA 1.187 62.483 61.300 -0.005 0.000 1.404 58 I CB -0.629 37.383 38.000 0.020 0.000 1.071 58 I HN 0.315 nan 8.210 nan 0.000 0.419 59 E N 0.104 120.302 120.200 -0.002 0.000 2.170 59 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 59 E C 0.928 177.525 176.600 -0.004 0.000 0.981 59 E CA 0.719 57.125 56.400 0.009 0.000 0.830 59 E CB 0.014 29.716 29.700 0.003 0.000 0.775 59 E HN 0.159 nan 8.360 nan 0.000 0.470 60 K N -0.122 120.257 120.400 -0.034 0.000 3.146 60 K HA 0.223 4.543 4.320 -0.000 0.000 0.168 60 K C -2.209 174.341 176.600 -0.083 0.000 1.075 60 K CA -1.854 54.410 56.287 -0.038 0.000 0.843 60 K CB 1.469 33.953 32.500 -0.027 0.000 1.002 60 K HN -0.184 nan 8.250 nan 0.000 0.597 61 P HA -0.245 nan 4.420 nan 0.000 0.216 61 P C 0.554 177.765 177.300 -0.148 0.000 1.167 61 P CA 1.407 64.364 63.100 -0.240 0.000 0.914 61 P CB 0.329 31.969 31.700 -0.101 0.000 0.793 62 D N -0.541 119.835 120.400 -0.041 0.000 2.127 62 D HA -0.191 4.449 4.640 -0.000 0.000 0.190 62 D C 1.669 177.949 176.300 -0.033 0.000 1.000 62 D CA 1.347 55.341 54.000 -0.009 0.000 0.839 62 D CB -1.069 39.736 40.800 0.010 0.000 0.955 62 D HN 0.179 nan 8.370 nan 0.000 0.446 63 D N 0.267 120.647 120.400 -0.033 0.000 2.092 63 D HA -0.115 4.525 4.640 -0.000 0.000 0.193 63 D C 2.377 178.654 176.300 -0.040 0.000 0.994 63 D CA 0.562 54.546 54.000 -0.027 0.000 0.828 63 D CB -0.420 40.372 40.800 -0.015 0.000 0.963 63 D HN 0.051 nan 8.370 nan 0.000 0.450 64 V N 1.607 121.488 119.914 -0.055 0.000 2.233 64 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 64 V C 2.613 178.612 176.094 -0.159 0.000 1.050 64 V CA 1.282 63.555 62.300 -0.044 0.000 1.010 64 V CB -0.455 31.339 31.823 -0.048 0.000 0.637 64 V HN 0.208 nan 8.190 nan 0.000 0.444 65 I N -0.554 119.917 120.570 -0.165 0.000 2.315 65 I HA -0.304 3.866 4.170 -0.000 0.000 0.251 65 I C 2.735 178.779 176.117 -0.123 0.000 1.125 65 I CA 1.566 62.793 61.300 -0.121 0.000 1.392 65 I CB -0.517 37.464 38.000 -0.032 0.000 1.065 65 I HN 0.309 nan 8.210 nan 0.000 0.424 66 R N 0.843 121.290 120.500 -0.089 0.000 2.062 66 R HA -0.096 4.244 4.340 -0.000 0.000 0.231 66 R C 2.545 178.782 176.300 -0.106 0.000 1.136 66 R CA 1.481 57.540 56.100 -0.068 0.000 0.948 66 R CB -0.570 29.710 30.300 -0.034 0.000 0.845 66 R HN 0.335 nan 8.270 nan 0.000 0.430 67 A N 1.527 124.284 122.820 -0.105 0.000 1.948 67 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 67 A C 2.388 179.838 177.584 -0.223 0.000 1.177 67 A CA 1.932 53.921 52.037 -0.081 0.000 0.636 67 A CB -0.649 18.372 19.000 0.036 0.000 0.815 67 A HN 0.446 nan 8.150 nan 0.000 0.449 68 A N -0.754 121.716 122.820 -0.584 0.000 1.858 68 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 68 A C 2.134 179.540 177.584 -0.296 0.000 1.190 68 A CA 1.644 53.192 52.037 -0.815 0.000 0.617 68 A CB -0.627 17.767 19.000 -1.009 0.000 0.827 68 A HN 0.656 nan 8.150 nan 0.000 0.443 69 Q N -1.263 118.404 119.800 -0.222 0.000 2.124 69 Q HA -0.265 4.075 4.340 -0.000 0.000 0.202 69 Q C 2.292 178.207 176.000 -0.141 0.000 0.977 69 Q CA 1.648 57.352 55.803 -0.165 0.000 0.850 69 Q CB -0.207 28.472 28.738 -0.098 0.000 0.901 69 Q HN 0.761 nan 8.270 nan 0.000 0.429 70 Q N 0.943 120.682 119.800 -0.102 0.000 2.061 70 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 70 Q C 1.898 177.864 176.000 -0.057 0.000 0.984 70 Q CA 2.005 57.772 55.803 -0.060 0.000 0.846 70 Q CB -0.437 28.284 28.738 -0.028 0.000 0.902 70 Q HN 0.369 nan 8.270 nan 0.000 0.421 71 A N 0.394 123.188 122.820 -0.042 0.000 1.865 71 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 71 A C 2.186 179.698 177.584 -0.119 0.000 1.191 71 A CA 1.742 53.778 52.037 -0.001 0.000 0.623 71 A CB -0.965 18.135 19.000 0.168 0.000 0.826 71 A HN 0.512 nan 8.150 nan 0.000 0.444 72 I N -1.008 119.386 120.570 -0.293 0.000 2.315 72 I HA -0.298 3.872 4.170 -0.000 0.000 0.251 72 I C 2.784 178.783 176.117 -0.197 0.000 1.125 72 I CA 1.372 62.451 61.300 -0.369 0.000 1.392 72 I CB -0.344 37.361 38.000 -0.490 0.000 1.065 72 I HN 0.327 nan 8.210 nan 0.000 0.424 73 R N 0.437 120.853 120.500 -0.140 0.000 2.092 73 R HA -0.123 4.217 4.340 -0.000 0.000 0.231 73 R C 2.035 178.301 176.300 -0.056 0.000 1.119 73 R CA 1.322 57.367 56.100 -0.091 0.000 0.970 73 R CB -0.243 30.015 30.300 -0.070 0.000 0.864 73 R HN 0.408 nan 8.270 nan 0.000 0.440 74 N N 0.776 119.451 118.700 -0.042 0.000 2.135 74 N HA -0.066 4.674 4.740 -0.000 0.000 0.186 74 N C 1.085 176.595 175.510 -0.001 0.000 1.027 74 N CA 0.986 54.029 53.050 -0.012 0.000 0.849 74 N CB -0.019 38.471 38.487 0.005 0.000 1.002 74 N HN 0.145 nan 8.380 nan 0.000 0.425 75 I N 0.761 121.323 120.570 -0.013 0.000 3.425 75 I HA 0.051 4.221 4.170 -0.000 0.000 0.298 75 I C -0.314 175.824 176.117 0.035 0.000 1.278 75 I CA 0.195 61.502 61.300 0.012 0.000 1.475 75 I CB -0.528 37.465 38.000 -0.012 0.000 1.283 75 I HN -0.059 nan 8.210 nan 0.000 0.540 76 D N 1.866 122.289 120.400 0.039 0.000 2.323 76 D HA 0.282 4.922 4.640 -0.000 0.000 0.242 76 D C -0.135 176.192 176.300 0.046 0.000 1.347 76 D CA -0.550 53.492 54.000 0.070 0.000 0.988 76 D CB 0.883 41.687 40.800 0.007 0.000 1.314 76 D HN 0.046 nan 8.370 nan 0.000 0.564 77 R N 1.836 122.372 120.500 0.061 0.000 2.541 77 R HA 0.733 5.073 4.340 -0.000 0.000 0.254 77 R C 0.941 177.244 176.300 0.005 0.000 1.130 77 R CA -0.826 55.288 56.100 0.023 0.000 1.152 77 R CB 0.317 30.629 30.300 0.020 0.000 1.222 77 R HN 0.247 nan 8.270 nan 0.000 0.579 78 L N -1.566 119.651 121.223 -0.010 0.000 3.470 78 L HA -0.322 4.017 4.340 -0.000 0.000 0.128 78 L C -0.064 176.797 176.870 -0.015 0.000 4.405 78 L CA 2.397 57.225 54.840 -0.019 0.000 0.603 78 L CB -0.615 41.420 42.059 -0.040 0.000 3.528 78 L HN 0.739 nan 8.230 nan 0.000 0.821 79 R N 1.652 122.142 120.500 -0.016 0.000 2.296 79 R HA 0.279 4.619 4.340 -0.000 0.000 0.327 79 R C -0.098 176.180 176.300 -0.037 0.000 1.137 79 R CA -0.428 55.659 56.100 -0.021 0.000 1.020 79 R CB 0.304 30.588 30.300 -0.027 0.000 1.110 79 R HN 0.339 nan 8.270 nan 0.000 0.499 80 K N 3.171 123.558 120.400 -0.022 0.000 2.397 80 K HA -0.077 4.242 4.320 -0.000 0.000 0.265 80 K C 0.589 177.164 176.600 -0.041 0.000 0.982 80 K CA 0.128 56.401 56.287 -0.022 0.000 0.931 80 K CB 0.340 32.837 32.500 -0.004 0.000 0.943 80 K HN 0.745 nan 8.250 nan 0.000 0.501 81 N N -1.138 117.538 118.700 -0.040 0.000 1.584 81 N HA -0.283 4.457 4.740 -0.000 0.000 0.165 81 N C -0.757 174.677 175.510 -0.127 0.000 0.759 81 N CA 1.337 54.359 53.050 -0.046 0.000 1.144 81 N CB -1.049 37.439 38.487 0.001 0.000 1.365 81 N HN 0.399 nan 8.380 nan 0.000 0.454 82 V N 1.594 121.372 119.914 -0.226 0.000 4.511 82 V HA -0.205 3.915 4.120 -0.000 0.000 0.437 82 V C -0.937 174.973 176.094 -0.306 0.000 0.684 82 V CA 1.202 63.164 62.300 -0.563 0.000 1.739 82 V CB -0.794 30.624 31.823 -0.675 0.000 2.089 82 V HN 0.528 nan 8.190 nan 0.000 0.487 83 D N 5.709 126.024 120.400 -0.143 0.000 2.441 83 D HA 0.598 5.238 4.640 -0.000 0.000 0.231 83 D C 0.056 176.371 176.300 0.025 0.000 1.073 83 D CA -0.355 53.621 54.000 -0.040 0.000 0.850 83 D CB 1.771 42.585 40.800 0.024 0.000 1.062 83 D HN 0.470 nan 8.370 nan 0.000 0.524 84 L N 2.326 123.533 121.223 -0.026 0.000 2.343 84 L HA 0.290 4.630 4.340 -0.000 0.000 0.275 84 L C 0.626 177.505 176.870 0.014 0.000 1.056 84 L CA -0.881 53.974 54.840 0.026 0.000 0.804 84 L CB 0.951 43.002 42.059 -0.014 0.000 1.203 84 L HN 0.108 nan 8.230 nan 0.000 0.440 85 N N 3.586 122.315 118.700 0.047 0.000 2.479 85 N HA 0.393 5.133 4.740 -0.000 0.000 0.285 85 N C -0.587 174.936 175.510 0.021 0.000 1.075 85 N CA -0.404 52.672 53.050 0.043 0.000 0.967 85 N CB 2.027 40.556 38.487 0.070 0.000 1.137 85 N HN 0.512 nan 8.380 nan 0.000 0.472 86 I N -1.117 119.449 120.570 -0.007 0.000 2.321 86 I HA 0.473 4.643 4.170 -0.000 0.000 0.291 86 I C -0.393 175.665 176.117 -0.099 0.000 0.998 86 I CA -0.816 60.438 61.300 -0.077 0.000 1.227 86 I CB 0.925 38.850 38.000 -0.125 0.000 1.368 86 I HN 0.134 nan 8.210 nan 0.000 0.466 87 R N 5.581 126.025 120.500 -0.092 0.000 2.460 87 R HA 0.590 4.930 4.340 -0.000 0.000 0.303 87 R C -1.511 174.697 176.300 -0.152 0.000 0.968 87 R CA -0.607 55.524 56.100 0.052 0.000 0.889 87 R CB 1.735 32.173 30.300 0.230 0.000 1.123 87 R HN 0.495 nan 8.270 nan 0.000 0.455 88 F N 0.873 120.900 119.950 0.127 0.000 2.420 88 F HA 0.307 4.834 4.527 0.000 0.000 0.342 88 F C 0.764 176.380 175.800 -0.307 0.000 1.113 88 F CA -0.543 57.460 58.000 0.006 0.000 1.059 88 F CB 1.751 40.827 39.000 0.127 0.000 1.128 88 F HN 0.461 nan 8.300 nan 0.000 0.475 89 S N 0.475 115.977 115.700 -0.331 0.000 2.638 89 S HA 0.721 5.191 4.470 -0.000 0.000 0.298 89 S C 0.310 174.844 174.600 -0.110 0.000 1.111 89 S CA -0.488 57.302 58.200 -0.683 0.000 1.027 89 S CB 1.510 64.195 63.200 -0.859 0.000 1.064 89 S HN 1.482 nan 8.310 nan 0.000 0.525 90 G N 0.536 109.304 108.800 -0.054 0.000 2.351 90 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.297 90 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.297 90 G C -0.470 174.504 174.900 0.123 0.000 1.054 90 G CA -0.251 44.893 45.100 0.074 0.000 1.123 90 G HN 0.718 nan 8.290 nan 0.000 0.512 91 I N 1.244 121.798 120.570 -0.027 0.000 2.371 91 I HA 0.380 4.550 4.170 -0.000 0.000 0.290 91 I C 1.569 177.640 176.117 -0.078 0.000 1.028 91 I CA 0.378 61.549 61.300 -0.215 0.000 1.345 91 I CB 1.673 39.483 38.000 -0.315 0.000 1.407 91 I HN 0.458 nan 8.210 nan 0.000 0.501 92 S N 4.385 120.094 115.700 0.016 0.000 2.743 92 S HA 0.085 4.555 4.470 -0.000 0.000 0.230 92 S C 0.697 175.299 174.600 0.003 0.000 0.950 92 S CA -0.178 58.067 58.200 0.075 0.000 0.976 92 S CB -0.806 62.511 63.200 0.195 0.000 0.779 92 S HN 0.752 nan 8.310 nan 0.000 0.487 93 N N 0.870 119.521 118.700 -0.082 0.000 2.598 93 N HA 0.187 4.927 4.740 -0.000 0.000 0.309 93 N C -0.519 174.893 175.510 -0.163 0.000 1.645 93 N CA -0.236 52.749 53.050 -0.108 0.000 0.936 93 N CB 0.947 39.354 38.487 -0.134 0.000 1.323 93 N HN 0.270 nan 8.380 nan 0.000 0.497 94 V N 1.964 121.807 119.914 -0.119 0.000 2.637 94 V HA 0.282 4.402 4.120 -0.000 0.000 0.296 94 V C -0.178 175.829 176.094 -0.145 0.000 1.046 94 V CA 0.390 62.611 62.300 -0.132 0.000 1.066 94 V CB 0.546 32.322 31.823 -0.079 0.000 0.968 94 V HN 0.235 nan 8.190 nan 0.000 0.483 95 I N 8.147 128.602 120.570 -0.193 0.000 2.569 95 I HA 0.438 4.608 4.170 -0.000 0.000 0.290 95 I C -2.377 173.660 176.117 -0.134 0.000 1.088 95 I CA -2.007 59.171 61.300 -0.202 0.000 1.047 95 I CB 2.706 40.436 38.000 -0.450 0.000 1.237 95 I HN 0.513 nan 8.210 nan 0.000 0.421 96 P HA 0.055 nan 4.420 nan 0.000 0.268 96 P C 0.841 178.123 177.300 -0.031 0.000 1.204 96 P CA -0.120 62.960 63.100 -0.035 0.000 0.768 96 P CB 1.436 33.133 31.700 -0.004 0.000 0.842 97 L N 3.935 125.140 121.223 -0.030 0.000 1.997 97 L HA -0.264 4.076 4.340 -0.000 0.000 0.216 97 L C 2.453 179.328 176.870 0.009 0.000 1.074 97 L CA 1.756 56.584 54.840 -0.020 0.000 0.763 97 L CB -0.208 41.842 42.059 -0.014 0.000 0.890 97 L HN 0.312 nan 8.230 nan 0.000 0.434 98 R N -0.032 120.479 120.500 0.018 0.000 2.249 98 R HA -0.162 4.178 4.340 -0.000 0.000 0.230 98 R C 1.525 177.856 176.300 0.053 0.000 1.121 98 R CA 1.298 57.417 56.100 0.031 0.000 0.997 98 R CB -0.547 29.768 30.300 0.025 0.000 0.867 98 R HN 0.622 nan 8.270 nan 0.000 0.465 99 E N 0.617 120.860 120.200 0.072 0.000 2.474 99 E HA 0.106 4.456 4.350 -0.000 0.000 0.195 99 E C 0.082 176.828 176.600 0.244 0.000 1.039 99 E CA -0.215 56.268 56.400 0.138 0.000 0.881 99 E CB 0.221 30.023 29.700 0.170 0.000 0.970 99 E HN 0.186 nan 8.360 nan 0.000 0.486 100 L N 2.951 124.277 121.223 0.171 0.000 2.436 100 L HA 0.033 4.373 4.340 -0.000 0.000 0.244 100 L C 0.703 177.687 176.870 0.190 0.000 1.396 100 L CA 0.095 55.068 54.840 0.221 0.000 1.217 100 L CB -0.608 41.488 42.059 0.061 0.000 1.420 100 L HN -0.008 nan 8.230 nan 0.000 0.434 101 R N -0.288 120.326 120.500 0.189 0.000 2.523 101 R HA 0.337 4.677 4.340 -0.000 0.000 0.229 101 R C 1.461 177.756 176.300 -0.008 0.000 1.265 101 R CA -0.476 55.651 56.100 0.045 0.000 1.081 101 R CB -0.014 30.273 30.300 -0.021 0.000 1.540 101 R HN 0.131 nan 8.270 nan 0.000 0.560 102 S N 1.333 116.991 115.700 -0.070 0.000 2.387 102 S HA -0.211 4.259 4.470 -0.000 0.000 0.230 102 S C 1.649 176.166 174.600 -0.138 0.000 1.035 102 S CA 2.160 60.301 58.200 -0.098 0.000 1.014 102 S CB -0.323 62.813 63.200 -0.107 0.000 0.836 102 S HN 0.515 nan 8.310 nan 0.000 0.466 103 K N 1.001 121.244 120.400 -0.262 0.000 2.211 103 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 103 K C 1.051 177.482 176.600 -0.283 0.000 1.047 103 K CA 1.415 57.488 56.287 -0.356 0.000 0.935 103 K CB -0.569 31.584 32.500 -0.580 0.000 0.728 103 K HN 0.418 nan 8.250 nan 0.000 0.452 104 F N 1.378 121.299 119.950 -0.049 0.000 2.660 104 F HA 0.308 4.835 4.527 0.000 0.000 0.302 104 F C 0.484 176.245 175.800 -0.064 0.000 1.103 104 F CA -0.957 57.012 58.000 -0.052 0.000 1.340 104 F CB 0.288 39.255 39.000 -0.054 0.000 1.048 104 F HN -0.131 nan 8.300 nan 0.000 0.551 105 I N 1.180 121.793 120.570 0.072 0.000 2.452 105 I HA 0.139 4.309 4.170 -0.000 0.000 0.287 105 I C 1.157 177.277 176.117 0.005 0.000 1.079 105 I CA 0.371 61.672 61.300 0.001 0.000 1.387 105 I CB 0.285 38.251 38.000 -0.058 0.000 1.404 105 I HN 0.399 nan 8.210 nan 0.000 0.522 106 G N 5.059 113.857 108.800 -0.002 0.000 2.182 106 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.248 106 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.248 106 G C -0.025 174.905 174.900 0.049 0.000 1.042 106 G CA -0.313 44.794 45.100 0.012 0.000 0.775 106 G HN 0.563 nan 8.290 nan 0.000 0.501 107 K N -0.852 119.596 120.400 0.080 0.000 2.385 107 K HA 0.550 4.870 4.320 -0.000 0.000 0.248 107 K C -0.812 175.867 176.600 0.131 0.000 0.955 107 K CA -1.109 55.245 56.287 0.112 0.000 0.816 107 K CB 1.779 34.382 32.500 0.172 0.000 1.250 107 K HN -0.004 nan 8.250 nan 0.000 0.434 108 F N 1.949 121.844 119.950 -0.092 0.000 2.467 108 F HA 0.190 4.717 4.527 -0.000 0.000 0.362 108 F C -0.068 175.623 175.800 -0.182 0.000 1.090 108 F CA -0.217 57.696 58.000 -0.147 0.000 1.202 108 F CB 0.562 39.435 39.000 -0.212 0.000 1.113 108 F HN 0.045 nan 8.300 nan 0.000 0.541 109 V N 3.649 123.278 119.914 -0.475 0.000 3.007 109 V HA 0.843 4.963 4.120 -0.000 0.000 0.311 109 V C -0.911 174.894 176.094 -0.481 0.000 1.120 109 V CA -0.952 61.080 62.300 -0.446 0.000 0.980 109 V CB 2.059 33.647 31.823 -0.393 0.000 1.033 109 V HN 0.915 nan 8.190 nan 0.000 0.429 110 A N 2.881 125.483 122.820 -0.363 0.000 2.359 110 A HA 0.897 5.217 4.320 -0.000 0.000 0.303 110 A C -1.458 175.996 177.584 -0.216 0.000 1.066 110 A CA -0.488 51.383 52.037 -0.277 0.000 0.730 110 A CB 1.767 20.636 19.000 -0.219 0.000 1.211 110 A HN 0.708 nan 8.150 nan 0.000 0.439 111 V N 2.907 122.715 119.914 -0.176 0.000 2.638 111 V HA 0.403 4.523 4.120 -0.000 0.000 0.306 111 V C -1.176 174.857 176.094 -0.101 0.000 1.052 111 V CA -0.805 61.413 62.300 -0.137 0.000 0.885 111 V CB 2.131 33.874 31.823 -0.134 0.000 0.999 111 V HN 0.938 nan 8.190 nan 0.000 0.424 112 D N 2.500 122.855 120.400 -0.076 0.000 2.181 112 D HA 0.817 5.457 4.640 -0.000 0.000 0.248 112 D C 0.342 176.615 176.300 -0.045 0.000 1.020 112 D CA 0.233 54.200 54.000 -0.056 0.000 0.891 112 D CB 2.308 43.086 40.800 -0.037 0.000 1.187 112 D HN 0.907 nan 8.370 nan 0.000 0.443 113 G N -0.325 108.452 108.800 -0.038 0.000 2.340 113 G HA2 0.434 4.394 3.960 -0.000 0.000 0.299 113 G HA3 0.434 4.394 3.960 -0.000 0.000 0.299 113 G C -1.675 173.213 174.900 -0.020 0.000 1.291 113 G CA -0.757 44.327 45.100 -0.026 0.000 0.841 113 G HN 0.378 nan 8.290 nan 0.000 0.500 114 I N 0.523 121.087 120.570 -0.011 0.000 2.433 114 I HA 0.391 4.561 4.170 -0.000 0.000 0.292 114 I C 0.084 176.199 176.117 -0.004 0.000 1.001 114 I CA -1.121 60.178 61.300 -0.002 0.000 1.119 114 I CB 2.192 40.197 38.000 0.008 0.000 1.289 114 I HN 0.201 nan 8.210 nan 0.000 0.438 115 V N 7.324 127.235 119.914 -0.004 0.000 2.446 115 V HA 0.146 4.266 4.120 -0.000 0.000 0.276 115 V C 0.932 177.029 176.094 0.005 0.000 1.030 115 V CA 0.347 62.644 62.300 -0.005 0.000 1.033 115 V CB 0.310 32.129 31.823 -0.006 0.000 0.993 115 V HN 0.769 nan 8.190 nan 0.000 0.477 116 R N 3.174 123.677 120.500 0.004 0.000 1.634 116 R HA 0.325 4.665 4.340 -0.000 0.000 0.119 116 R C 0.659 176.963 176.300 0.007 0.000 1.930 116 R CA -0.687 55.417 56.100 0.007 0.000 1.862 116 R CB 0.093 30.397 30.300 0.007 0.000 1.272 116 R HN 0.451 nan 8.270 nan 0.000 0.535 117 K N 1.864 122.268 120.400 0.007 0.000 2.401 117 K HA 0.038 4.358 4.320 -0.000 0.000 0.278 117 K C -1.087 175.516 176.600 0.005 0.000 1.018 117 K CA 0.723 57.014 56.287 0.006 0.000 0.981 117 K CB 0.826 33.329 32.500 0.006 0.000 0.933 117 K HN 0.269 nan 8.250 nan 0.000 0.477 118 T N 4.472 119.029 114.554 0.005 0.000 2.833 118 T HA 0.161 4.511 4.350 -0.000 0.000 0.297 118 T C -0.944 173.758 174.700 0.004 0.000 1.015 118 T CA -0.838 61.265 62.100 0.005 0.000 0.963 118 T CB 0.935 69.806 68.868 0.006 0.000 0.955 118 T HN 0.503 nan 8.240 nan 0.000 0.449 119 D N 1.993 122.395 120.400 0.003 0.000 2.384 119 D HA 0.180 4.820 4.640 -0.000 0.000 0.244 119 D C 0.647 176.948 176.300 0.003 0.000 1.251 119 D CA -0.398 53.603 54.000 0.001 0.000 0.961 119 D CB 0.666 41.465 40.800 -0.001 0.000 1.116 119 D HN 0.483 nan 8.370 nan 0.000 0.484 120 E N -0.267 119.933 120.200 0.001 0.000 2.390 120 E HA 0.213 4.563 4.350 -0.000 0.000 0.261 120 E C -0.472 176.131 176.600 0.005 0.000 1.076 120 E CA -0.279 56.122 56.400 0.002 0.000 0.905 120 E CB 0.504 30.203 29.700 -0.000 0.000 0.984 120 E HN 0.258 nan 8.360 nan 0.000 0.427 121 I N 4.479 125.052 120.570 0.006 0.000 2.395 121 I HA 0.291 4.461 4.170 -0.000 0.000 0.289 121 I C 0.240 176.363 176.117 0.010 0.000 1.023 121 I CA -0.115 61.191 61.300 0.010 0.000 1.350 121 I CB 0.499 38.505 38.000 0.009 0.000 1.409 121 I HN 0.520 nan 8.210 nan 0.000 0.507 122 R N 6.848 127.360 120.500 0.019 0.000 2.774 122 R HA 0.666 5.006 4.340 -0.000 0.000 0.272 122 R C -3.129 173.200 176.300 0.048 0.000 1.000 122 R CA -1.840 54.273 56.100 0.022 0.000 0.906 122 R CB 1.679 31.991 30.300 0.019 0.000 1.227 122 R HN 0.186 nan 8.270 nan 0.000 0.468 123 P HA 0.336 nan 4.420 nan 0.000 0.281 123 P C -1.327 176.104 177.300 0.220 0.000 1.264 123 P CA -0.679 62.509 63.100 0.147 0.000 0.824 123 P CB 1.317 33.086 31.700 0.115 0.000 1.092 124 R N -0.204 120.454 120.500 0.263 0.000 2.781 124 R HA 0.677 5.017 4.340 -0.000 0.000 0.269 124 R C -0.748 175.542 176.300 -0.017 0.000 1.025 124 R CA -1.055 55.131 56.100 0.143 0.000 0.914 124 R CB 0.691 31.025 30.300 0.056 0.000 1.236 124 R HN 0.203 nan 8.270 nan 0.000 0.465 125 I N 2.645 123.057 120.570 -0.262 0.000 2.371 125 I HA 0.111 4.281 4.170 -0.000 0.000 0.290 125 I C 1.225 177.197 176.117 -0.241 0.000 1.028 125 I CA -0.632 60.355 61.300 -0.521 0.000 1.345 125 I CB 1.863 39.526 38.000 -0.560 0.000 1.407 125 I HN 0.643 nan 8.210 nan 0.000 0.501 126 V N 2.290 122.089 119.914 -0.192 0.000 2.922 126 V HA 0.185 4.305 4.120 -0.000 0.000 0.242 126 V C 0.768 176.812 176.094 -0.084 0.000 1.094 126 V CA 0.418 62.668 62.300 -0.084 0.000 1.106 126 V CB -0.375 31.436 31.823 -0.020 0.000 0.799 126 V HN 0.712 nan 8.190 nan 0.000 0.474 127 K N 1.449 121.777 120.400 -0.120 0.000 2.572 127 K HA 0.708 5.028 4.320 -0.000 0.000 0.244 127 K C -0.561 175.944 176.600 -0.159 0.000 0.965 127 K CA -0.279 55.954 56.287 -0.090 0.000 0.943 127 K CB 1.407 33.879 32.500 -0.047 0.000 1.154 127 K HN 0.469 nan 8.250 nan 0.000 0.447 128 A N 3.269 125.988 122.820 -0.168 0.000 2.331 128 A HA 0.458 4.778 4.320 -0.000 0.000 0.283 128 A C -0.551 176.828 177.584 -0.342 0.000 1.142 128 A CA -0.546 51.287 52.037 -0.339 0.000 0.812 128 A CB 0.954 19.701 19.000 -0.420 0.000 1.074 128 A HN 0.448 nan 8.150 nan 0.000 0.497 129 V N 3.115 122.773 119.914 -0.426 0.000 2.398 129 V HA 0.502 4.622 4.120 -0.000 0.000 0.286 129 V C -0.796 175.046 176.094 -0.420 0.000 1.026 129 V CA -0.089 62.056 62.300 -0.259 0.000 0.868 129 V CB 0.725 32.462 31.823 -0.143 0.000 0.982 129 V HN 0.716 nan 8.190 nan 0.000 0.443 130 F N 2.036 121.956 119.950 -0.050 0.000 2.538 130 F HA 0.531 5.058 4.527 -0.000 0.000 0.325 130 F C 0.335 176.144 175.800 0.016 0.000 1.066 130 F CA -0.768 57.229 58.000 -0.006 0.000 0.946 130 F CB 1.639 40.655 39.000 0.026 0.000 1.199 130 F HN 0.429 nan 8.300 nan 0.000 0.473 131 E N 1.464 121.794 120.200 0.218 0.000 2.133 131 E HA 0.278 4.628 4.350 -0.000 0.000 0.274 131 E C -1.200 175.590 176.600 0.317 0.000 0.930 131 E CA -0.671 55.818 56.400 0.148 0.000 0.770 131 E CB 1.400 31.112 29.700 0.020 0.000 1.104 131 E HN 0.791 nan 8.360 nan 0.000 0.403 132 C N 5.942 125.459 119.300 0.360 0.000 2.627 132 C HA 0.238 4.697 4.460 -0.000 0.000 0.404 132 C C 1.483 176.454 174.990 -0.031 0.000 1.340 132 C CA -0.301 58.770 59.018 0.089 0.000 1.758 132 C CB -0.683 27.167 27.740 0.184 0.000 2.501 132 C HN 0.923 nan 8.230 nan 0.000 0.588 133 R N 3.522 123.923 120.500 -0.166 0.000 2.316 133 R HA 0.018 4.358 4.340 -0.000 0.000 0.202 133 R C 2.025 178.273 176.300 -0.087 0.000 1.029 133 R CA 1.070 57.115 56.100 -0.092 0.000 1.018 133 R CB -0.036 30.203 30.300 -0.102 0.000 0.888 133 R HN 0.968 nan 8.270 nan 0.000 0.471 134 G N 0.394 109.121 108.800 -0.122 0.000 2.437 134 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.212 134 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.212 134 G C 1.291 176.178 174.900 -0.021 0.000 1.174 134 G CA 0.778 45.831 45.100 -0.079 0.000 0.811 134 G HN 0.512 nan 8.290 nan 0.000 0.537 135 C N -2.251 117.057 119.300 0.013 0.000 3.525 135 C HA 0.562 5.022 4.460 -0.000 0.000 0.289 135 C C 1.315 176.345 174.990 0.067 0.000 1.496 135 C CA -0.066 58.977 59.018 0.041 0.000 1.804 135 C CB 0.202 27.975 27.740 0.056 0.000 2.708 135 C HN 0.312 nan 8.230 nan 0.000 0.642 136 M N -0.541 119.110 119.600 0.087 0.000 2.908 136 M HA -0.163 4.317 4.480 -0.000 0.000 0.191 136 M C 0.268 176.689 176.300 0.202 0.000 0.619 136 M CA 1.253 56.632 55.300 0.131 0.000 0.709 136 M CB -2.595 30.058 32.600 0.088 0.000 2.554 136 M HN 0.723 nan 8.290 nan 0.000 0.356 137 R N 0.049 120.670 120.500 0.201 0.000 2.637 137 R HA 0.381 4.721 4.340 -0.000 0.000 0.269 137 R C 0.053 176.568 176.300 0.359 0.000 1.089 137 R CA -0.353 55.855 56.100 0.180 0.000 1.177 137 R CB 0.558 30.900 30.300 0.069 0.000 1.091 137 R HN 0.145 nan 8.270 nan 0.000 0.540 138 H N 0.704 119.738 119.070 -0.060 0.000 2.458 138 H HA 0.335 4.891 4.556 -0.000 0.000 0.330 138 H C -0.823 174.396 175.328 -0.181 0.000 1.111 138 H CA -0.416 55.628 56.048 -0.007 0.000 1.245 138 H CB 1.083 30.846 29.762 0.003 0.000 1.456 138 H HN 0.457 nan 8.280 nan 0.000 0.488 139 H N 0.276 119.475 119.070 0.215 0.000 2.667 139 H HA 0.643 5.199 4.556 -0.000 0.000 0.353 139 H C -0.663 174.749 175.328 0.140 0.000 1.072 139 H CA -0.738 55.399 56.048 0.148 0.000 1.214 139 H CB 1.701 31.520 29.762 0.096 0.000 1.600 139 H HN 0.781 nan 8.280 nan 0.000 0.527 140 A N 2.684 125.618 122.820 0.190 0.000 2.312 140 A HA 0.702 5.022 4.320 -0.000 0.000 0.326 140 A C -0.875 176.785 177.584 0.127 0.000 1.172 140 A CA -0.605 51.508 52.037 0.127 0.000 0.821 140 A CB 0.719 19.758 19.000 0.064 0.000 1.166 140 A HN 0.463 nan 8.150 nan 0.000 0.493 141 V N 1.878 121.872 119.914 0.133 0.000 2.623 141 V HA 0.329 4.449 4.120 -0.000 0.000 0.304 141 V C 0.060 176.189 176.094 0.058 0.000 1.054 141 V CA -0.567 61.792 62.300 0.100 0.000 0.882 141 V CB 1.970 33.874 31.823 0.135 0.000 1.002 141 V HN 0.952 nan 8.190 nan 0.000 0.424 142 T N 5.323 119.890 114.554 0.023 0.000 2.870 142 T HA 0.275 4.625 4.350 -0.000 0.000 0.300 142 T C -0.156 174.543 174.700 -0.002 0.000 0.989 142 T CA -0.216 61.886 62.100 0.003 0.000 1.139 142 T CB 0.438 69.307 68.868 0.001 0.000 0.920 142 T HN 0.555 nan 8.240 nan 0.000 0.537 143 Q N 1.594 121.384 119.800 -0.018 0.000 2.266 143 Q HA 0.438 4.778 4.340 -0.000 0.000 0.261 143 Q C 0.785 176.761 176.000 -0.039 0.000 0.985 143 Q CA -0.523 55.265 55.803 -0.024 0.000 0.873 143 Q CB 1.864 30.580 28.738 -0.038 0.000 1.306 143 Q HN 0.803 nan 8.270 nan 0.000 0.447 144 S N -1.289 114.381 115.700 -0.050 0.000 2.554 144 S HA 0.223 4.693 4.470 -0.000 0.000 0.227 144 S C 0.975 175.514 174.600 -0.103 0.000 1.050 144 S CA 0.488 58.630 58.200 -0.096 0.000 0.927 144 S CB 0.194 63.329 63.200 -0.109 0.000 0.859 144 S HN 0.748 nan 8.310 nan 0.000 0.494 145 T N 1.580 116.102 114.554 -0.053 0.000 2.844 145 T HA 0.627 4.977 4.350 -0.000 0.000 0.274 145 T C 0.299 174.978 174.700 -0.035 0.000 0.991 145 T CA -0.693 61.384 62.100 -0.038 0.000 0.983 145 T CB 0.315 69.177 68.868 -0.009 0.000 1.310 145 T HN 0.082 nan 8.240 nan 0.000 0.596 146 N N -0.626 118.053 118.700 -0.036 0.000 2.268 146 N HA 0.177 4.917 4.740 -0.000 0.000 0.204 146 N C -0.332 175.166 175.510 -0.020 0.000 1.124 146 N CA 0.057 53.090 53.050 -0.028 0.000 0.838 146 N CB -0.311 38.159 38.487 -0.028 0.000 0.994 146 N HN 0.535 nan 8.380 nan 0.000 0.489 147 M N 0.951 120.542 119.600 -0.015 0.000 2.101 147 M HA 0.274 4.754 4.480 -0.000 0.000 0.340 147 M C -0.682 175.624 176.300 0.011 0.000 1.057 147 M CA -1.011 54.288 55.300 -0.002 0.000 0.984 147 M CB 1.443 34.043 32.600 -0.000 0.000 1.560 147 M HN -0.081 nan 8.290 nan 0.000 0.435 148 I N 2.977 123.563 120.570 0.026 0.000 2.710 148 I HA -0.030 4.140 4.170 -0.000 0.000 0.286 148 I C 0.453 176.622 176.117 0.086 0.000 1.181 148 I CA 1.100 62.444 61.300 0.073 0.000 1.430 148 I CB 0.720 38.783 38.000 0.106 0.000 1.367 148 I HN 0.565 nan 8.210 nan 0.000 0.577 149 T N 6.673 121.286 114.554 0.099 0.000 2.833 149 T HA 0.296 4.646 4.350 -0.000 0.000 0.297 149 T C -0.217 174.417 174.700 -0.111 0.000 1.015 149 T CA -0.756 61.346 62.100 0.003 0.000 0.963 149 T CB 0.381 69.237 68.868 -0.020 0.000 0.955 149 T HN 0.465 nan 8.240 nan 0.000 0.449 150 E N 3.389 123.419 120.200 -0.284 0.000 2.392 150 E HA 0.209 4.559 4.350 -0.000 0.000 0.259 150 E C -2.218 173.939 176.600 -0.739 0.000 1.108 150 E CA -1.725 54.190 56.400 -0.809 0.000 0.916 150 E CB 0.202 29.591 29.700 -0.518 0.000 0.989 150 E HN 0.307 nan 8.360 nan 0.000 0.432 151 P HA -0.001 nan 4.420 nan 0.000 0.270 151 P C 0.109 177.118 177.300 -0.486 0.000 1.223 151 P CA 0.123 62.722 63.100 -0.833 0.000 0.785 151 P CB 0.686 31.610 31.700 -1.293 0.000 0.923 152 S N 0.380 115.919 115.700 -0.268 0.000 2.335 152 S HA -0.005 4.465 4.470 -0.000 0.000 0.216 152 S C 0.854 175.442 174.600 -0.020 0.000 1.032 152 S CA 1.008 59.139 58.200 -0.116 0.000 1.000 152 S CB -0.659 62.492 63.200 -0.081 0.000 0.928 152 S HN 0.571 nan 8.310 nan 0.000 0.434 153 L N -1.812 119.407 121.223 -0.007 0.000 2.568 153 L HA 0.664 5.004 4.340 -0.000 0.000 0.257 153 L C -1.151 175.784 176.870 0.109 0.000 1.024 153 L CA -1.245 53.662 54.840 0.110 0.000 0.854 153 L CB 1.654 43.738 42.059 0.042 0.000 1.460 153 L HN 0.132 nan 8.230 nan 0.000 0.409 154 C N 1.865 121.264 119.300 0.164 0.000 2.373 154 C HA 0.427 4.887 4.460 -0.000 0.000 0.354 154 C C 1.874 176.906 174.990 0.070 0.000 1.249 154 C CA 0.358 59.416 59.018 0.068 0.000 1.784 154 C CB 0.117 27.906 27.740 0.082 0.000 2.408 154 C HN 0.975 nan 8.230 nan 0.000 0.542 155 S N 3.604 119.358 115.700 0.091 0.000 2.423 155 S HA -0.105 4.365 4.470 -0.000 0.000 0.231 155 S C 1.383 176.043 174.600 0.099 0.000 1.014 155 S CA 1.058 59.311 58.200 0.089 0.000 0.965 155 S CB -0.162 63.095 63.200 0.094 0.000 0.785 155 S HN 0.895 nan 8.310 nan 0.000 0.495 156 E N 1.222 121.510 120.200 0.148 0.000 2.072 156 E HA -0.028 4.321 4.350 -0.000 0.000 0.190 156 E C 2.251 178.897 176.600 0.076 0.000 0.982 156 E CA 1.374 57.843 56.400 0.115 0.000 0.803 156 E CB -0.455 29.333 29.700 0.147 0.000 0.755 156 E HN 0.879 nan 8.360 nan 0.000 0.453 157 C N -2.388 116.956 119.300 0.072 0.000 3.724 157 C HA 0.703 5.163 4.460 -0.000 0.000 0.327 157 C C 1.611 176.610 174.990 0.014 0.000 1.490 157 C CA 0.325 59.365 59.018 0.036 0.000 1.825 157 C CB 0.338 28.095 27.740 0.029 0.000 2.613 157 C HN 0.447 nan 8.230 nan 0.000 0.692 158 G N 0.933 109.744 108.800 0.018 0.000 2.176 158 G HA2 0.061 4.021 3.960 -0.000 0.000 0.253 158 G HA3 0.061 4.021 3.960 -0.000 0.000 0.253 158 G C 0.551 175.433 174.900 -0.029 0.000 0.979 158 G CA 0.256 45.357 45.100 0.001 0.000 0.641 158 G HN 1.359 nan 8.290 nan 0.000 0.530 159 G N -0.828 107.933 108.800 -0.065 0.000 2.559 159 G HA2 0.431 4.391 3.960 -0.000 0.000 0.235 159 G HA3 0.431 4.391 3.960 -0.000 0.000 0.235 159 G C 0.655 175.434 174.900 -0.201 0.000 1.266 159 G CA 0.111 45.111 45.100 -0.168 0.000 0.847 159 G HN 0.469 nan 8.290 nan 0.000 0.583 160 R N -0.358 120.002 120.500 -0.233 0.000 2.531 160 R HA 0.201 4.541 4.340 -0.000 0.000 0.316 160 R C 0.495 176.671 176.300 -0.207 0.000 0.955 160 R CA -0.088 55.938 56.100 -0.123 0.000 1.120 160 R CB 0.890 31.168 30.300 -0.037 0.000 1.361 160 R HN 0.424 nan 8.270 nan 0.000 0.534 161 S N 0.428 115.835 115.700 -0.488 0.000 2.473 161 S HA 0.650 5.120 4.470 -0.000 0.000 0.307 161 S C -1.049 173.139 174.600 -0.686 0.000 1.094 161 S CA -0.544 57.437 58.200 -0.365 0.000 1.070 161 S CB 0.562 63.644 63.200 -0.196 0.000 1.019 161 S HN 0.058 nan 8.310 nan 0.000 0.480 162 F N 2.349 122.276 119.950 -0.038 0.000 2.603 162 F HA 0.630 5.157 4.527 -0.000 0.000 0.317 162 F C 0.350 176.212 175.800 0.104 0.000 1.066 162 F CA -0.987 57.023 58.000 0.016 0.000 0.941 162 F CB 1.616 40.564 39.000 -0.086 0.000 1.291 162 F HN 0.409 nan 8.300 nan 0.000 0.472 163 R N 2.140 122.848 120.500 0.348 0.000 2.480 163 R HA 0.556 4.896 4.340 -0.000 0.000 0.306 163 R C -1.661 174.796 176.300 0.262 0.000 0.958 163 R CA -0.946 55.300 56.100 0.243 0.000 0.861 163 R CB 1.752 32.126 30.300 0.122 0.000 1.171 163 R HN 0.742 nan 8.270 nan 0.000 0.445 164 L N 5.548 126.873 121.223 0.171 0.000 2.367 164 L HA 0.270 4.610 4.340 -0.000 0.000 0.275 164 L C -0.913 175.870 176.870 -0.146 0.000 1.129 164 L CA 0.310 55.066 54.840 -0.141 0.000 0.839 164 L CB 0.699 42.642 42.059 -0.195 0.000 1.133 164 L HN 0.594 nan 8.230 nan 0.000 0.453 165 L N 6.310 127.393 121.223 -0.234 0.000 2.360 165 L HA 0.268 4.608 4.340 -0.000 0.000 0.265 165 L C 1.253 178.043 176.870 -0.133 0.000 1.066 165 L CA -0.170 54.583 54.840 -0.146 0.000 0.929 165 L CB 0.829 42.788 42.059 -0.167 0.000 1.306 165 L HN 0.844 nan 8.230 nan 0.000 0.434 166 Q N 1.224 120.976 119.800 -0.080 0.000 2.077 166 Q HA -0.234 4.106 4.340 -0.000 0.000 0.206 166 Q C 0.869 176.898 176.000 0.047 0.000 0.989 166 Q CA 2.013 57.803 55.803 -0.021 0.000 0.853 166 Q CB 0.307 29.076 28.738 0.051 0.000 0.907 166 Q HN 0.639 nan 8.270 nan 0.000 0.418 167 D N 0.118 120.542 120.400 0.040 0.000 2.384 167 D HA -0.129 4.511 4.640 -0.000 0.000 0.222 167 D C 0.602 176.934 176.300 0.053 0.000 0.976 167 D CA 0.960 54.994 54.000 0.058 0.000 0.915 167 D CB 0.054 40.878 40.800 0.040 0.000 0.896 167 D HN 0.492 nan 8.370 nan 0.000 0.523 168 E N -0.412 119.798 120.200 0.017 0.000 2.526 168 E HA 0.127 4.477 4.350 -0.000 0.000 0.208 168 E C 0.027 176.618 176.600 -0.015 0.000 0.997 168 E CA -0.106 56.303 56.400 0.016 0.000 0.961 168 E CB 0.786 30.497 29.700 0.018 0.000 1.030 168 E HN -0.050 nan 8.360 nan 0.000 0.483 169 S N 1.066 116.739 115.700 -0.044 0.000 2.646 169 S HA 0.245 4.715 4.470 -0.000 0.000 0.276 169 S C -0.055 174.506 174.600 -0.065 0.000 1.222 169 S CA -0.490 57.631 58.200 -0.131 0.000 1.014 169 S CB 1.373 64.398 63.200 -0.291 0.000 0.991 169 S HN 0.095 nan 8.310 nan 0.000 0.533 170 E N 0.567 120.696 120.200 -0.119 0.000 2.191 170 E HA 0.442 4.792 4.350 -0.000 0.000 0.278 170 E C -1.169 175.362 176.600 -0.115 0.000 0.972 170 E CA -0.300 56.097 56.400 -0.005 0.000 0.804 170 E CB 0.914 30.621 29.700 0.012 0.000 1.110 170 E HN 0.357 nan 8.360 nan 0.000 0.394 171 F N 1.685 121.632 119.950 -0.005 0.000 2.518 171 F HA 0.629 5.156 4.527 -0.000 0.000 0.338 171 F C -0.110 175.696 175.800 0.010 0.000 1.065 171 F CA -0.914 57.085 58.000 -0.001 0.000 1.012 171 F CB 1.039 40.036 39.000 -0.006 0.000 1.297 171 F HN 0.278 nan 8.300 nan 0.000 0.489 172 L N 0.384 121.747 121.223 0.235 0.000 2.506 172 L HA 0.478 4.818 4.340 -0.000 0.000 0.257 172 L C -1.626 175.322 176.870 0.130 0.000 0.964 172 L CA -0.722 54.203 54.840 0.142 0.000 0.836 172 L CB 1.978 44.098 42.059 0.101 0.000 1.384 172 L HN 0.417 nan 8.230 nan 0.000 0.410 173 D N 2.278 122.734 120.400 0.094 0.000 2.350 173 D HA 0.299 4.939 4.640 -0.000 0.000 0.249 173 D C -0.514 175.833 176.300 0.079 0.000 1.119 173 D CA 0.374 54.419 54.000 0.075 0.000 0.886 173 D CB 1.825 42.654 40.800 0.048 0.000 1.195 173 D HN 0.529 nan 8.370 nan 0.000 0.437 174 T N 1.129 115.726 114.554 0.072 0.000 2.906 174 T HA 0.486 4.835 4.350 -0.000 0.000 0.295 174 T C -1.351 173.379 174.700 0.050 0.000 1.075 174 T CA -0.584 61.560 62.100 0.074 0.000 1.005 174 T CB 1.863 70.778 68.868 0.079 0.000 1.136 174 T HN 0.437 nan 8.240 nan 0.000 0.498 175 Q N 1.168 120.997 119.800 0.047 0.000 2.527 175 Q HA 0.594 4.934 4.340 -0.000 0.000 0.280 175 Q C -1.667 174.349 176.000 0.027 0.000 0.977 175 Q CA -0.759 55.061 55.803 0.028 0.000 0.837 175 Q CB 1.978 30.728 28.738 0.020 0.000 1.454 175 Q HN 0.789 nan 8.270 nan 0.000 0.387 176 T N 0.294 114.857 114.554 0.014 0.000 2.916 176 T HA 0.852 5.202 4.350 -0.000 0.000 0.292 176 T C -0.690 174.015 174.700 0.009 0.000 1.055 176 T CA -0.655 61.452 62.100 0.012 0.000 1.009 176 T CB 1.452 70.316 68.868 -0.007 0.000 1.118 176 T HN 0.665 nan 8.240 nan 0.000 0.497 177 L N -1.993 119.238 121.223 0.014 0.000 2.720 177 L HA 0.845 5.185 4.340 -0.000 0.000 0.261 177 L C -1.506 175.373 176.870 0.015 0.000 1.046 177 L CA -1.205 53.640 54.840 0.008 0.000 0.886 177 L CB 1.205 43.264 42.059 -0.000 0.000 1.493 177 L HN 0.450 nan 8.230 nan 0.000 0.407 178 K N 1.394 121.801 120.400 0.010 0.000 2.206 178 K HA 0.645 4.965 4.320 -0.000 0.000 0.264 178 K C -1.488 175.115 176.600 0.006 0.000 0.967 178 K CA -0.473 55.822 56.287 0.014 0.000 0.844 178 K CB 2.021 34.529 32.500 0.013 0.000 1.099 178 K HN 0.727 nan 8.250 nan 0.000 0.441 179 L N 3.836 125.063 121.223 0.007 0.000 2.301 179 L HA 0.246 4.586 4.340 -0.000 0.000 0.278 179 L C 0.022 176.891 176.870 -0.002 0.000 1.022 179 L CA -0.154 54.682 54.840 -0.007 0.000 0.854 179 L CB 1.070 43.119 42.059 -0.017 0.000 1.226 179 L HN 0.551 nan 8.230 nan 0.000 0.429 180 Q N 3.366 123.165 119.800 -0.001 0.000 2.340 180 Q HA 0.224 4.564 4.340 -0.000 0.000 0.249 180 Q C -0.217 175.781 176.000 -0.003 0.000 0.957 180 Q CA -0.405 55.399 55.803 0.002 0.000 0.882 180 Q CB 0.934 29.675 28.738 0.004 0.000 1.235 180 Q HN 0.744 nan 8.270 nan 0.000 0.439 181 E N 4.188 124.388 120.200 -0.000 0.000 2.392 181 E HA 0.314 4.664 4.350 -0.000 0.000 0.256 181 E C -2.227 174.373 176.600 -0.001 0.000 1.145 181 E CA -1.907 54.491 56.400 -0.004 0.000 0.929 181 E CB 0.375 30.075 29.700 -0.001 0.000 0.998 181 E HN 0.391 nan 8.360 nan 0.000 0.442 182 P HA 0.024 nan 4.420 nan 0.000 0.276 182 P C 0.205 177.507 177.300 0.003 0.000 1.235 182 P CA -0.221 62.880 63.100 0.000 0.000 0.772 182 P CB 0.856 32.555 31.700 -0.001 0.000 0.871 183 L N 2.873 124.099 121.223 0.005 0.000 2.109 183 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 183 L C 1.744 178.617 176.870 0.005 0.000 1.086 183 L CA 1.293 56.136 54.840 0.005 0.000 0.760 183 L CB -1.839 40.224 42.059 0.006 0.000 0.910 183 L HN 0.385 nan 8.230 nan 0.000 0.437 184 E N 0.874 121.077 120.200 0.005 0.000 3.265 184 E HA -0.144 4.206 4.350 -0.000 0.000 0.262 184 E C -0.276 176.327 176.600 0.005 0.000 1.480 184 E CA 0.343 56.746 56.400 0.006 0.000 1.548 184 E CB -0.761 28.942 29.700 0.006 0.000 1.330 184 E HN 0.617 nan 8.360 nan 0.000 0.431 185 N N -0.114 118.589 118.700 0.005 0.000 1.839 185 N HA 0.099 4.839 4.740 -0.000 0.000 0.232 185 N C 0.368 175.882 175.510 0.006 0.000 1.425 185 N CA -0.111 52.942 53.050 0.005 0.000 0.743 185 N CB 0.366 38.855 38.487 0.004 0.000 1.044 185 N HN 0.132 nan 8.380 nan 0.000 0.519 186 L N 1.284 122.511 121.223 0.006 0.000 2.464 186 L HA 0.343 4.683 4.340 -0.000 0.000 0.224 186 L C 0.739 177.612 176.870 0.006 0.000 1.219 186 L CA 0.030 54.874 54.840 0.006 0.000 0.831 186 L CB 0.374 42.437 42.059 0.006 0.000 1.284 186 L HN 0.084 nan 8.230 nan 0.000 0.522 187 S N -0.705 114.999 115.700 0.006 0.000 2.488 187 S HA 0.526 4.996 4.470 -0.000 0.000 0.151 187 S C -0.205 174.398 174.600 0.006 0.000 1.401 187 S CA -0.309 57.894 58.200 0.006 0.000 1.221 187 S CB 0.617 63.821 63.200 0.006 0.000 1.407 187 S HN 1.231 nan 8.310 nan 0.000 0.406 188 G N 0.746 109.549 108.800 0.005 0.000 3.188 188 G HA2 0.294 4.254 3.960 -0.000 0.000 0.683 188 G HA3 0.294 4.254 3.960 -0.000 0.000 0.683 188 G C 1.167 176.070 174.900 0.005 0.000 1.164 188 G CA 0.327 45.430 45.100 0.005 0.000 1.059 188 G HN 2.280 nan 8.290 nan 0.000 0.570 189 G N 1.466 110.269 108.800 0.005 0.000 2.507 189 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.240 189 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.240 189 G C 0.497 175.401 174.900 0.006 0.000 1.119 189 G CA 1.122 46.225 45.100 0.006 0.000 0.664 189 G HN 1.467 nan 8.290 nan 0.000 0.516 190 E N 1.555 121.759 120.200 0.007 0.000 2.292 190 E HA 0.312 4.662 4.350 -0.000 0.000 0.265 190 E C 0.294 176.898 176.600 0.008 0.000 1.093 190 E CA -0.012 56.393 56.400 0.008 0.000 0.922 190 E CB 0.603 30.308 29.700 0.008 0.000 1.001 190 E HN 0.397 nan 8.360 nan 0.000 0.444 191 Q N 5.395 125.200 119.800 0.008 0.000 2.323 191 Q HA 0.120 4.460 4.340 -0.000 0.000 0.257 191 Q C -2.181 173.824 176.000 0.009 0.000 1.022 191 Q CA -1.944 53.864 55.803 0.008 0.000 0.919 191 Q CB 0.577 29.320 28.738 0.009 0.000 1.220 191 Q HN 0.241 nan 8.270 nan 0.000 0.427 192 P HA -0.130 nan 4.420 nan 0.000 0.264 192 P C -0.665 176.641 177.300 0.011 0.000 1.173 192 P CA 0.540 63.645 63.100 0.009 0.000 0.761 192 P CB 0.606 32.311 31.700 0.008 0.000 0.794 193 R N 1.872 122.379 120.500 0.012 0.000 2.553 193 R HA 0.381 4.721 4.340 -0.000 0.000 0.263 193 R C 0.615 176.924 176.300 0.015 0.000 1.066 193 R CA -0.485 55.624 56.100 0.015 0.000 1.135 193 R CB 0.978 31.288 30.300 0.018 0.000 1.148 193 R HN 0.645 nan 8.270 nan 0.000 0.558 194 Q N 0.090 119.902 119.800 0.019 0.000 2.565 194 Q HA 0.665 5.005 4.340 -0.000 0.000 0.294 194 Q C -1.122 174.896 176.000 0.030 0.000 1.005 194 Q CA -0.857 54.958 55.803 0.020 0.000 0.771 194 Q CB 2.146 30.894 28.738 0.018 0.000 1.486 194 Q HN 0.548 nan 8.270 nan 0.000 0.422 195 I N 0.089 120.678 120.570 0.033 0.000 2.994 195 I HA 0.435 4.605 4.170 -0.000 0.000 0.306 195 I C -1.147 175.009 176.117 0.066 0.000 1.195 195 I CA -0.716 60.617 61.300 0.055 0.000 1.001 195 I CB 2.922 40.952 38.000 0.050 0.000 1.244 195 I HN 0.798 nan 8.210 nan 0.000 0.437 196 T N 4.648 119.267 114.554 0.107 0.000 2.856 196 T HA 0.448 4.797 4.350 -0.000 0.000 0.292 196 T C -0.524 174.274 174.700 0.163 0.000 0.980 196 T CA -0.260 61.908 62.100 0.113 0.000 1.091 196 T CB 1.166 70.098 68.868 0.107 0.000 0.936 196 T HN 0.257 nan 8.240 nan 0.000 0.503 197 V N 3.683 123.664 119.914 0.112 0.000 2.628 197 V HA 0.490 4.610 4.120 -0.000 0.000 0.306 197 V C -0.226 175.945 176.094 0.128 0.000 1.045 197 V CA -0.787 61.585 62.300 0.120 0.000 0.905 197 V CB 2.101 33.944 31.823 0.033 0.000 0.997 197 V HN 0.641 nan 8.190 nan 0.000 0.436 198 V N 5.911 125.945 119.914 0.199 0.000 2.384 198 V HA 0.479 4.599 4.120 -0.000 0.000 0.287 198 V C -0.337 175.820 176.094 0.104 0.000 1.020 198 V CA -0.385 62.023 62.300 0.180 0.000 0.850 198 V CB 1.532 33.549 31.823 0.323 0.000 0.987 198 V HN 0.612 nan 8.190 nan 0.000 0.436 199 L N 5.448 126.703 121.223 0.053 0.000 2.313 199 L HA 0.652 4.992 4.340 -0.000 0.000 0.283 199 L C 0.033 176.926 176.870 0.039 0.000 1.013 199 L CA -0.328 54.512 54.840 0.000 0.000 0.816 199 L CB 1.707 43.754 42.059 -0.021 0.000 1.236 199 L HN 0.615 nan 8.230 nan 0.000 0.419 200 E N 1.533 121.753 120.200 0.033 0.000 2.339 200 E HA 0.287 4.637 4.350 -0.000 0.000 0.262 200 E C -0.750 175.885 176.600 0.059 0.000 0.934 200 E CA -0.812 55.639 56.400 0.085 0.000 0.802 200 E CB 1.961 31.777 29.700 0.194 0.000 1.275 200 E HN 0.575 nan 8.360 nan 0.000 0.427 201 D N 1.019 121.463 120.400 0.073 0.000 4.134 201 D HA -0.239 4.401 4.640 -0.000 0.000 0.141 201 D C 0.498 176.821 176.300 0.038 0.000 0.779 201 D CA 2.102 56.138 54.000 0.060 0.000 1.126 201 D CB -0.875 39.968 40.800 0.071 0.000 0.523 201 D HN 0.830 nan 8.370 nan 0.000 0.513 202 D N 0.802 121.221 120.400 0.033 0.000 2.339 202 D HA -0.012 4.628 4.640 -0.000 0.000 0.217 202 D C 1.993 178.298 176.300 0.009 0.000 1.050 202 D CA 0.116 54.129 54.000 0.022 0.000 0.856 202 D CB -0.300 40.517 40.800 0.028 0.000 0.922 202 D HN 0.432 nan 8.370 nan 0.000 0.518 203 L N 0.743 121.965 121.223 -0.002 0.000 2.591 203 L HA 0.154 4.494 4.340 -0.000 0.000 0.228 203 L C 0.809 177.666 176.870 -0.021 0.000 1.133 203 L CA -0.181 54.641 54.840 -0.029 0.000 0.880 203 L CB 0.405 42.429 42.059 -0.058 0.000 1.033 203 L HN -0.137 nan 8.230 nan 0.000 0.450 204 V N 1.008 120.921 119.914 -0.001 0.000 2.715 204 V HA -0.055 4.065 4.120 -0.000 0.000 0.299 204 V C 0.699 176.795 176.094 0.004 0.000 1.054 204 V CA 0.423 62.727 62.300 0.006 0.000 1.077 204 V CB 0.973 32.806 31.823 0.017 0.000 0.972 204 V HN 0.473 nan 8.190 nan 0.000 0.484 205 D N 2.897 123.300 120.400 0.005 0.000 2.723 205 D HA -0.165 4.475 4.640 -0.000 0.000 0.236 205 D C 1.059 177.368 176.300 0.015 0.000 1.138 205 D CA 1.456 55.462 54.000 0.009 0.000 0.676 205 D CB -0.778 40.028 40.800 0.010 0.000 1.069 205 D HN 0.761 nan 8.370 nan 0.000 0.430 206 T N -1.369 113.189 114.554 0.007 0.000 3.038 206 T HA 0.263 4.613 4.350 -0.000 0.000 0.244 206 T C 1.019 175.741 174.700 0.036 0.000 1.016 206 T CA 0.084 62.194 62.100 0.016 0.000 1.098 206 T CB 0.430 69.280 68.868 -0.029 0.000 0.954 206 T HN 0.134 nan 8.240 nan 0.000 0.469 207 L N 1.009 122.233 121.223 0.001 0.000 2.334 207 L HA 0.605 4.945 4.340 -0.000 0.000 0.270 207 L C -0.173 176.719 176.870 0.037 0.000 1.018 207 L CA -0.611 54.236 54.840 0.011 0.000 0.811 207 L CB 1.876 43.901 42.059 -0.058 0.000 1.271 207 L HN -0.046 nan 8.230 nan 0.000 0.443 208 T N 0.932 115.523 114.554 0.063 0.000 2.900 208 T HA 0.384 4.734 4.350 -0.000 0.000 0.295 208 T C -2.651 172.074 174.700 0.042 0.000 1.044 208 T CA -1.280 60.850 62.100 0.050 0.000 0.995 208 T CB 2.392 71.294 68.868 0.058 0.000 1.072 208 T HN 0.239 nan 8.240 nan 0.000 0.473 209 P HA 0.211 nan 4.420 nan 0.000 0.261 209 P C 0.892 178.210 177.300 0.030 0.000 1.183 209 P CA 1.245 64.359 63.100 0.022 0.000 0.761 209 P CB 0.283 31.992 31.700 0.016 0.000 0.785 210 G N 2.761 111.579 108.800 0.031 0.000 2.339 210 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.209 210 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.209 210 G C -0.251 174.684 174.900 0.057 0.000 1.015 210 G CA -0.461 44.661 45.100 0.036 0.000 0.635 210 G HN 0.502 nan 8.290 nan 0.000 0.499 211 D N 1.550 122.001 120.400 0.085 0.000 2.520 211 D HA 0.311 4.951 4.640 -0.000 0.000 0.243 211 D C 0.927 177.283 176.300 0.094 0.000 1.160 211 D CA 0.464 54.554 54.000 0.150 0.000 0.877 211 D CB 0.490 41.424 40.800 0.224 0.000 1.150 211 D HN 0.457 nan 8.370 nan 0.000 0.494 212 I N 3.082 123.726 120.570 0.124 0.000 2.337 212 I HA 0.145 4.315 4.170 -0.000 0.000 0.291 212 I C 0.590 176.736 176.117 0.048 0.000 1.046 212 I CA -0.450 60.891 61.300 0.069 0.000 1.324 212 I CB 0.358 38.401 38.000 0.073 0.000 1.409 212 I HN 0.119 nan 8.210 nan 0.000 0.494 213 V N 3.599 123.489 119.914 -0.039 0.000 3.156 213 V HA 0.653 4.773 4.120 -0.000 0.000 0.310 213 V C -0.578 175.453 176.094 -0.105 0.000 1.234 213 V CA -1.124 61.098 62.300 -0.131 0.000 1.065 213 V CB 2.180 33.843 31.823 -0.267 0.000 1.088 213 V HN 0.783 nan 8.190 nan 0.000 0.451 214 R N 0.746 121.165 120.500 -0.135 0.000 2.467 214 R HA 0.674 5.014 4.340 -0.000 0.000 0.299 214 R C -1.804 174.420 176.300 -0.127 0.000 1.120 214 R CA -0.340 55.702 56.100 -0.097 0.000 0.940 214 R CB 1.683 31.956 30.300 -0.046 0.000 1.161 214 R HN 0.751 nan 8.270 nan 0.000 0.506 215 V N 3.724 123.555 119.914 -0.137 0.000 2.498 215 V HA 0.313 4.433 4.120 -0.000 0.000 0.279 215 V C 0.186 176.179 176.094 -0.169 0.000 1.048 215 V CA 0.018 62.226 62.300 -0.153 0.000 0.967 215 V CB 1.641 33.381 31.823 -0.139 0.000 0.988 215 V HN 0.720 nan 8.190 nan 0.000 0.473 216 T N 3.431 117.880 114.554 -0.174 0.000 2.863 216 T HA 0.850 5.200 4.350 -0.000 0.000 0.285 216 T C 0.268 174.741 174.700 -0.379 0.000 1.009 216 T CA 0.031 61.948 62.100 -0.305 0.000 0.989 216 T CB 1.796 70.552 68.868 -0.186 0.000 1.004 216 T HN 1.199 nan 8.240 nan 0.000 0.455 217 G N 1.149 109.560 108.800 -0.649 0.000 2.323 217 G HA2 0.456 4.416 3.960 -0.000 0.000 0.291 217 G HA3 0.456 4.416 3.960 -0.000 0.000 0.291 217 G C -1.327 173.426 174.900 -0.244 0.000 1.278 217 G CA -0.778 44.089 45.100 -0.388 0.000 0.860 217 G HN 0.684 nan 8.290 nan 0.000 0.504 218 T N 0.732 115.331 114.554 0.075 0.000 2.795 218 T HA 0.526 4.876 4.350 -0.000 0.000 0.282 218 T C -0.292 174.393 174.700 -0.024 0.000 0.980 218 T CA -0.235 61.942 62.100 0.128 0.000 1.012 218 T CB 1.648 70.665 68.868 0.248 0.000 0.936 218 T HN 0.646 nan 8.240 nan 0.000 0.457 219 L N 4.867 126.046 121.223 -0.073 0.000 2.281 219 L HA 0.439 4.779 4.340 -0.000 0.000 0.285 219 L C 0.067 176.795 176.870 -0.236 0.000 1.074 219 L CA 0.142 54.882 54.840 -0.167 0.000 0.817 219 L CB 0.008 42.015 42.059 -0.086 0.000 1.168 219 L HN 0.456 nan 8.230 nan 0.000 0.434 220 R N 2.800 122.972 120.500 -0.546 0.000 2.923 220 R HA 0.666 5.006 4.340 -0.000 0.000 0.252 220 R C -0.702 175.329 176.300 -0.449 0.000 1.130 220 R CA -0.822 54.955 56.100 -0.539 0.000 1.043 220 R CB 1.710 31.575 30.300 -0.724 0.000 1.205 220 R HN 0.590 nan 8.270 nan 0.000 0.495 221 T N -0.346 114.182 114.554 -0.044 0.000 2.900 221 T HA 0.537 4.887 4.350 -0.000 0.000 0.303 221 T C -1.741 173.239 174.700 0.467 0.000 1.142 221 T CA -0.569 61.661 62.100 0.217 0.000 1.007 221 T CB 1.525 70.436 68.868 0.071 0.000 1.156 221 T HN 0.261 nan 8.240 nan 0.000 0.490 222 V N 5.111 125.354 119.914 0.548 0.000 2.851 222 V HA 0.682 4.802 4.120 -0.000 0.000 0.307 222 V C -1.108 175.087 176.094 0.168 0.000 1.129 222 V CA -1.054 61.485 62.300 0.399 0.000 0.932 222 V CB 2.091 34.049 31.823 0.226 0.000 1.024 222 V HN 1.022 nan 8.190 nan 0.000 0.426 223 R N 3.114 123.428 120.500 -0.311 0.000 2.265 223 R HA 0.564 4.904 4.340 -0.000 0.000 0.314 223 R C -0.481 175.648 176.300 -0.286 0.000 1.053 223 R CA -0.477 55.211 56.100 -0.687 0.000 0.931 223 R CB 0.964 30.529 30.300 -1.226 0.000 1.024 223 R HN 0.716 nan 8.270 nan 0.000 0.457 224 D N 2.328 122.616 120.400 -0.188 0.000 2.345 224 D HA 0.011 4.651 4.640 -0.000 0.000 0.247 224 D C -0.293 175.941 176.300 -0.110 0.000 1.108 224 D CA -0.249 53.686 54.000 -0.108 0.000 0.894 224 D CB 0.994 41.757 40.800 -0.061 0.000 1.203 224 D HN 0.397 nan 8.370 nan 0.000 0.430 225 E N 2.591 122.743 120.200 -0.081 0.000 2.425 225 E HA 0.138 4.488 4.350 -0.000 0.000 0.258 225 E C 1.073 177.641 176.600 -0.054 0.000 1.151 225 E CA 0.098 56.458 56.400 -0.067 0.000 0.958 225 E CB 0.535 30.206 29.700 -0.048 0.000 0.968 225 E HN 0.652 nan 8.360 nan 0.000 0.451 226 R N -0.646 119.827 120.500 -0.045 0.000 2.064 226 R HA -0.185 4.155 4.340 -0.000 0.000 0.083 226 R C 0.328 176.606 176.300 -0.037 0.000 0.934 226 R CA 1.888 57.968 56.100 -0.034 0.000 1.811 226 R CB -1.892 28.392 30.300 -0.027 0.000 0.414 226 R HN 0.519 nan 8.270 nan 0.000 0.707 227 T N 4.191 118.723 114.554 -0.037 0.000 3.162 227 T HA 0.082 4.432 4.350 -0.000 0.000 0.264 227 T C 0.731 175.396 174.700 -0.059 0.000 0.959 227 T CA 0.040 62.120 62.100 -0.034 0.000 1.118 227 T CB 0.431 69.285 68.868 -0.024 0.000 0.979 227 T HN 0.135 nan 8.240 nan 0.000 0.679 228 K N 2.290 122.653 120.400 -0.063 0.000 2.678 228 K HA -0.023 4.297 4.320 -0.000 0.000 0.194 228 K C 0.729 177.249 176.600 -0.133 0.000 1.031 228 K CA 0.418 56.643 56.287 -0.103 0.000 0.961 228 K CB -0.132 32.326 32.500 -0.070 0.000 0.793 228 K HN 0.396 nan 8.250 nan 0.000 0.492 229 R N -0.440 120.009 120.500 -0.085 0.000 2.459 229 R HA 0.280 4.620 4.340 -0.000 0.000 0.281 229 R C 0.132 176.394 176.300 -0.065 0.000 1.050 229 R CA -0.380 55.703 56.100 -0.028 0.000 1.055 229 R CB 0.330 30.649 30.300 0.032 0.000 1.045 229 R HN -0.105 nan 8.270 nan 0.000 0.495 230 F N 0.949 120.918 119.950 0.031 0.000 2.399 230 F HA 0.352 4.879 4.527 -0.000 0.000 0.313 230 F C 0.515 176.348 175.800 0.055 0.000 1.202 230 F CA 0.308 58.335 58.000 0.045 0.000 1.192 230 F CB 0.787 39.813 39.000 0.044 0.000 1.256 230 F HN 0.146 nan 8.300 nan 0.000 0.558 231 K N 1.274 121.873 120.400 0.331 0.000 2.543 231 K HA 0.331 4.651 4.320 -0.000 0.000 0.255 231 K C -1.720 175.044 176.600 0.273 0.000 0.934 231 K CA -0.695 55.728 56.287 0.227 0.000 0.810 231 K CB 0.917 33.514 32.500 0.162 0.000 1.315 231 K HN 0.405 nan 8.250 nan 0.000 0.433 232 N N 2.838 121.659 118.700 0.202 0.000 2.509 232 N HA 0.559 5.299 4.740 -0.000 0.000 0.287 232 N C -0.785 174.869 175.510 0.241 0.000 1.121 232 N CA -0.191 52.960 53.050 0.167 0.000 0.977 232 N CB 0.591 39.118 38.487 0.067 0.000 1.167 232 N HN 0.527 nan 8.380 nan 0.000 0.476 233 F N -1.415 118.576 119.950 0.068 0.000 2.685 233 F HA 0.682 5.209 4.527 -0.000 0.000 0.315 233 F C -1.228 174.611 175.800 0.065 0.000 1.126 233 F CA -1.227 56.810 58.000 0.060 0.000 0.950 233 F CB 0.967 40.007 39.000 0.067 0.000 1.360 233 F HN 0.183 nan 8.300 nan 0.000 0.469 234 I N 2.277 122.895 120.570 0.080 0.000 2.354 234 I HA 0.215 4.385 4.170 -0.000 0.000 0.292 234 I C -1.397 174.823 176.117 0.172 0.000 0.989 234 I CA -0.909 60.378 61.300 -0.022 0.000 1.188 234 I CB 1.516 39.501 38.000 -0.026 0.000 1.342 234 I HN 0.630 nan 8.210 nan 0.000 0.457 235 Y N 6.678 126.964 120.300 -0.024 0.000 2.595 235 Y HA 0.494 5.044 4.550 -0.000 0.000 0.347 235 Y C 0.757 176.703 175.900 0.077 0.000 1.025 235 Y CA -1.273 56.903 58.100 0.126 0.000 1.295 235 Y CB 0.451 38.986 38.460 0.125 0.000 1.147 235 Y HN 0.621 nan 8.280 nan 0.000 0.515 236 G N 4.441 113.096 108.800 -0.241 0.000 2.265 236 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.240 236 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.240 236 G C 0.401 175.106 174.900 -0.324 0.000 1.270 236 G CA 0.150 45.097 45.100 -0.254 0.000 0.901 236 G HN 0.875 nan 8.290 nan 0.000 0.507 237 N N 0.904 119.529 118.700 -0.125 0.000 2.612 237 N HA 0.117 4.857 4.740 -0.000 0.000 0.224 237 N C -0.255 175.342 175.510 0.145 0.000 1.051 237 N CA -0.164 52.914 53.050 0.048 0.000 0.889 237 N CB 0.442 39.121 38.487 0.321 0.000 1.449 237 N HN 0.579 nan 8.380 nan 0.000 0.442 238 Y N -0.155 120.130 120.300 -0.024 0.000 2.562 238 Y HA 0.585 5.135 4.550 -0.000 0.000 0.345 238 Y C -1.553 174.299 175.900 -0.081 0.000 1.045 238 Y CA -0.616 57.476 58.100 -0.015 0.000 1.028 238 Y CB 2.172 40.663 38.460 0.053 0.000 1.297 238 Y HN -0.149 nan 8.280 nan 0.000 0.463 239 T N 4.994 118.965 114.554 -0.970 0.000 2.952 239 T HA 0.454 4.804 4.350 -0.000 0.000 0.305 239 T C -1.750 172.435 174.700 -0.858 0.000 1.064 239 T CA -0.822 60.857 62.100 -0.701 0.000 1.008 239 T CB 1.509 70.087 68.868 -0.483 0.000 1.078 239 T HN 0.710 nan 8.240 nan 0.000 0.459 240 E N 2.107 122.001 120.200 -0.510 0.000 2.408 240 E HA 0.632 4.982 4.350 -0.000 0.000 0.275 240 E C -1.506 174.909 176.600 -0.308 0.000 0.935 240 E CA -0.931 55.291 56.400 -0.296 0.000 0.775 240 E CB 1.226 30.958 29.700 0.054 0.000 1.277 240 E HN 0.334 nan 8.360 nan 0.000 0.455 241 F N 0.910 120.843 119.950 -0.028 0.000 2.379 241 F HA 0.409 4.936 4.527 0.000 0.000 0.332 241 F C 0.407 176.209 175.800 0.003 0.000 1.096 241 F CA -0.599 57.391 58.000 -0.016 0.000 1.105 241 F CB 0.820 39.811 39.000 -0.015 0.000 1.189 241 F HN 0.244 nan 8.300 nan 0.000 0.515 242 L N 0.000 121.330 121.223 0.179 0.000 2.949 242 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 242 L CA 0.000 54.904 54.840 0.106 0.000 0.813 242 L CB 0.000 42.094 42.059 0.059 0.000 0.961 242 L HN 0.000 nan 8.230 nan 0.000 0.502